8-Hexanoylneosolaniol
| Internal ID | 337755f3-eae6-4032-9eaf-096ce3555c28 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | [(1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25?/m0/s1 |
| InChI Key | NTQOBLPQKXJXCZ-BFAIXHJHSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H36O9 |
| Molecular Weight | 480.50 g/mol |
| Exact Mass | 480.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.60 |
| [(1S,2R,4S,7R,9R,10R,11S)-11-Acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] hexanoate |
| ((1S,2R,4S,7R,9R,10R,11S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-yl) hexanoate |
| RefChem:107116 |
| 118143-01-4 |
| 8-n-Hexanoylneosolaniol |
| SCHEMBL31570931 |
| DTXSID20922614 |
| CHEBI:175768 |
| Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3alpha,4beta,8alpha)- |
| 4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl hexanoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.68% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.22% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.38% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.47% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.24% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.79% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.57% | 94.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.38% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.97% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.23% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.92% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.54% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.28% | 98.03% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.64% | 94.80% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.95% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.41% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3081149 |
| LOTUS | LTS0226922 |
| wikiData | Q82896236 |